(2R)-2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(methylsulfanyl)propanoic acid

• ChemBase编号: 202416
• 分子式: C16H17NO6S
• 平均质量: 351.37428
• 单一同位素质量: 351.07765827
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C16H17NO6S/c1-8-10-4-3-9(18)5-13(10)23-16(22)11(8)6-14(19)17-12(7-24-2)15(20)21/h3-5,12,18H,6-7H2,1-2H3,(H,17,19)(H,20,21)/t12-/m0/s1
• InChIKey: FWTHXKRKYNHQHH-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(methylsulfanyl)propanoic acid
• IUPAC传统名: (2R)-2-[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido]-3-(methylsulfanyl)propanoic acid

登记号

• PubChem SID: 164258326
• PubChem CID: 6851221

理论计算性质

• Acid pKa: 3.3528872
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9367589
• LogD (pH = 7.4): -2.3703134
• Log P: 1.1981084
• 摩尔折射率: 88.1097 cm^3
• 极化性: 34.078316 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds